Details of the Drug

General Information of Drug (ID: DMJBO3D)

Drug Name
2-Sulfhydryl-Ethanol
Synonyms
beta-Mercaptoethanol; 2-mercaptoethanol; 60-24-2; Thioglycol; Mercaptoethanol; Beta-Mercaptoethanol; Ethanol, 2-mercapto-; 2-Sulfanylethanol; 2-Thioethanol; Thioethylene glycol; 2-Hydroxyethanethiol; 2-Hydroxyethyl mercaptan; 2-Hydroxy-1-ethanethiol; Thiomonoglycol; Monothioglycol; 2-Mercapto-1-ethanol; 1-Ethanol-2-thiol; Hydroxyethyl mercaptan; Monothioethylene glycol; 2-Mercaptoethyl alcohol; 2-ME; Mercaptoetanol; Ethylene glycol, monothio-; 1-Hydroxy-2-mercaptoethane; 1-Mercapto-2-hydroxyethane; 2-Hydroxyethylmercaptan; Emery 5791; USAF EK-4196
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 78.14
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C2H6OS
IUPAC Name
2-sulfanylethanol
Canonical SMILES
C(CS)O
InChI
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
InChIKey
DGVVWUTYPXICAM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1567
ChEBI ID
CHEBI:41218
CAS Number
60-24-2
DrugBank ID
DB03345
TTD ID
D0Q5FV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Alpha-1-antitrypsin (SERPINA1) TTA7UJC A1AT_HUMAN Inhibitor [2]
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [1]
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Delta-aminolevulinic acid dehydratase (ALAD) TTJHKYD HEM2_HUMAN Inhibitor [1]
Fibroblast growth factor-2 (FGF2) TTGKIED FGF2_HUMAN Inhibitor [1]
High mobility group protein B1 (HMGB1) TTWQYB7 HMGB1_HUMAN Inhibitor [1]
Hydroxysteroid dehydrogenase 3-beta (HSD3B) TTZT9R2 3BHS1_HUMAN ; 3BHS2_HUMAN Inhibitor [1]
Lactoylglutathione lyase (GLO1) TTV9A7R LGUL_HUMAN Inhibitor [2]
M-phase inducer phosphatase 2 (MPIP2) TTR0SWN MPIP2_HUMAN Inhibitor [1]
Plasmodium Adenylosuccinate synthetase (Malaria Adss) TTYQ4AE PURA_PLAFA Inhibitor [1]
Polypeptide deformylase (PDF) TT9SL3Q DEFM_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Superoxide dismutase (SOD1) OT39TA1L SODC_HUMAN Post-Translational Modifications [3]
Superoxide dismutase , mitochondrial (SOD2) OTIWXGZ9 SODM_HUMAN Gene/Protein Processing [4]
Transcription factor p65 (RELA) OTUJP9CN TF65_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
3 Modification of cysteine 111 in Cu/Zn superoxide dismutase results in altered spectroscopic and biophysical properties. Protein Sci. 2004 May;13(5):1347-55. doi: 10.1110/ps.03576904.
4 Thiol modulation of TNF alpha and IL-1 induced MnSOD gene expression and activation of NF-kappa B. Mol Cell Biochem. 1995 Jul 5;148(1):45-57. doi: 10.1007/BF00929502.
5 Activation of NF-kappa B and elevation of MnSOD gene expression by thiol reducing agents in lung adenocarcinoma (A549) cells. Am J Physiol. 1995 Nov;269(5 Pt 1):L588-602. doi: 10.1152/ajplung.1995.269.5.L588.